4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine

C62H42N4S — CID 142453202

IUPAC4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESC1=C(c2ccc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)cc4)c4c3sc3ccccc34)cc2)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C62H42N4S/c1-5-16-41(17-6-1)49-24-15-25-50(38-49)57-40-56(65-62(66-57)48-22-11-4-12-23-48)45-32-28-42(29-33-45)51-36-37-52(60-59(51)53-26-13-14-27-58(53)67-60)43-30-34-46(35-31-43)55-39-54(44-18-7-2-8-19-44)63-61(64-55)47-20-9-3-10-21-47/h1-40,61,64H
InChIKeyHNQZGWFARVUUME-UHFFFAOYSA-N
MW875.11 g/mol
LogP15.98
Rot. Bonds9

About 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 142453202) has the molecular formula C62H42N4S and a molecular weight of 875.11 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
PubChem CID142453202
Molecular FormulaC62H42N4S
Molecular Weight875.11 g/mol
Exact Mass874.31
IUPAC Name4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESC1=C(c2ccc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)cc4)c4c3sc3ccccc34)cc2)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C62H42N4S/c1-5-16-41(17-6-1)49-24-15-25-50(38-49)57-40-56(65-62(66-57)48-22-11-4-12-23-48)45-32-28-42(29-33-45)51-36-37-52(60-59(51)53-26-13-14-27-58(53)67-60)43-30-34-46(35-31-43)55-39-54(44-18-7-2-8-19-44)63-61(64-55)47-20-9-3-10-21-47/h1-40,61,64H
InChIKeyHNQZGWFARVUUME-UHFFFAOYSA-N
XLogP15.98
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 515.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine with MolForge

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Related Compounds

2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
CID 142453376
9-dibenzothiophen-2-yl-4-[4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydropyrimidin-4-yl]phenyl]carbazole
CID 139556148
4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine
CID 142491221
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
2-phenyl-4-[7-(4-phenyldibenzothiophen-1-yl)dibenzothiophen-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200211
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 142453202) is 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is C1=C(c2ccc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)cc4)c4c3sc3ccccc34)cc2)NC(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is HNQZGWFARVUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4S/c1-5-16-41(17-6-1)49-24-15-25-50(38-49)57-40-56(65-62(66-57)48-22-11-4-12-23-48)45-32-28-42(29-33-45)51-36-37-52(60-59(51)53-26-13-14-27-58(53)67-60)43-30-34-46(35-31-43)55-39-54(44-18-7-2-8-19-44)63-61(64-55)47-20-9-3-10-21-47/h1-40,61,64H.
What are the key properties of 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 875.11 g/mol, XLogP of 15.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 142453202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).